REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jbg_1_B DATA FIRST_RESID 448 DATA SEQUENCE NKPGKATGKG KPVNNKWLNN AGKDLGSPVP DRIANKLRDK EFKSFDDFRK DATA SEQUENCE KFWEEVSKDP ELSKQFSRNN NDRMKVGKAP KTRTQDVSGK RTSFELHHEX DATA SEQUENCE XXXXXXXVYD MDAISVVTPK RHIDIHRGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 448 N HA 0.000 nan 4.740 nan 0.000 0.220 448 N C 0.000 175.594 175.510 0.139 0.000 1.280 448 N CA 0.000 53.113 53.050 0.106 0.000 0.885 448 N CB 0.000 38.565 38.487 0.130 0.000 1.341 449 K N 2.084 122.560 120.400 0.127 0.000 2.355 449 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 449 K C -1.903 174.840 176.600 0.239 0.000 1.003 449 K CA -0.754 55.618 56.287 0.142 0.000 0.957 449 K CB 0.194 32.757 32.500 0.105 0.000 0.939 449 K HN 0.371 nan 8.250 nan 0.000 0.482 450 P HA 0.318 nan 4.420 nan 0.000 0.274 450 P C -0.315 177.019 177.300 0.056 0.000 1.256 450 P CA -0.444 62.728 63.100 0.121 0.000 0.795 450 P CB 1.107 32.837 31.700 0.050 0.000 1.038 451 G N -0.331 108.335 108.800 -0.223 0.000 2.349 451 G HA2 0.369 4.329 3.960 -0.000 0.000 0.294 451 G HA3 0.369 4.329 3.960 -0.000 0.000 0.294 451 G C -1.873 172.804 174.900 -0.372 0.000 1.380 451 G CA -0.765 44.178 45.100 -0.262 0.000 0.811 451 G HN 0.375 nan 8.290 nan 0.000 0.519 452 K N 0.224 120.529 120.400 -0.157 0.000 2.206 452 K HA 0.673 4.993 4.320 -0.000 0.000 0.264 452 K C 0.245 176.880 176.600 0.058 0.000 0.967 452 K CA -0.414 55.842 56.287 -0.051 0.000 0.844 452 K CB 2.208 34.699 32.500 -0.016 0.000 1.099 452 K HN 0.763 nan 8.250 nan 0.000 0.441 453 A N 2.184 125.127 122.820 0.205 0.000 2.462 453 A HA 0.311 4.631 4.320 -0.000 0.000 0.243 453 A C 0.260 177.944 177.584 0.168 0.000 1.076 453 A CA 0.079 52.265 52.037 0.248 0.000 0.773 453 A CB 0.006 19.302 19.000 0.493 0.000 1.010 453 A HN 0.781 nan 8.150 nan 0.000 0.493 454 T N -1.029 113.597 114.554 0.121 0.000 2.865 454 T HA 0.888 5.238 4.350 -0.000 0.000 0.294 454 T C -0.008 174.736 174.700 0.074 0.000 1.119 454 T CA -0.141 62.011 62.100 0.087 0.000 1.007 454 T CB 1.477 70.382 68.868 0.062 0.000 1.225 454 T HN 2.593 nan 8.240 nan 0.000 0.515 455 G N 0.340 109.175 108.800 0.059 0.000 2.515 455 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 455 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 455 G C -0.340 174.592 174.900 0.053 0.000 1.274 455 G CA -0.186 44.944 45.100 0.050 0.000 0.874 455 G HN 0.825 nan 8.290 nan 0.000 0.631 456 K N 0.017 120.442 120.400 0.041 0.000 2.365 456 K HA 0.484 4.803 4.320 -0.000 0.000 0.195 456 K C 1.429 178.049 176.600 0.033 0.000 1.079 456 K CA 0.828 57.135 56.287 0.034 0.000 0.979 456 K CB 0.670 33.184 32.500 0.023 0.000 0.929 456 K HN 2.170 nan 8.250 nan 0.000 0.523 457 G N 1.814 110.637 108.800 0.038 0.000 2.725 457 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 457 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 457 G C -1.130 173.787 174.900 0.028 0.000 1.357 457 G CA -0.627 44.497 45.100 0.040 0.000 0.866 457 G HN 0.117 nan 8.290 nan 0.000 0.548 458 K N 0.843 121.259 120.400 0.027 0.000 2.435 458 K HA 0.588 4.907 4.320 -0.000 0.000 0.251 458 K C -2.582 174.017 176.600 -0.002 0.000 0.954 458 K CA -1.696 54.605 56.287 0.023 0.000 0.820 458 K CB 3.148 35.676 32.500 0.048 0.000 1.292 458 K HN 0.466 nan 8.250 nan 0.000 0.436 459 P HA 0.062 nan 4.420 nan 0.000 0.275 459 P C -0.644 176.650 177.300 -0.009 0.000 1.228 459 P CA -0.362 62.725 63.100 -0.022 0.000 0.786 459 P CB 0.965 32.658 31.700 -0.011 0.000 0.927 460 V N -0.195 119.695 119.914 -0.039 0.000 3.001 460 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 460 V C -0.022 176.077 176.094 0.008 0.000 1.099 460 V CA -1.029 61.273 62.300 0.003 0.000 0.989 460 V CB 1.676 33.465 31.823 -0.057 0.000 1.040 460 V HN 0.642 nan 8.190 nan 0.000 0.434 461 N N 1.347 120.079 118.700 0.053 0.000 2.645 461 N HA 0.224 4.964 4.740 -0.000 0.000 0.308 461 N C 0.480 176.019 175.510 0.049 0.000 1.335 461 N CA -0.246 52.826 53.050 0.038 0.000 0.909 461 N CB -0.390 38.120 38.487 0.039 0.000 1.109 461 N HN 0.880 nan 8.380 nan 0.000 0.555 462 N N -1.700 117.021 118.700 0.033 0.000 2.370 462 N HA 0.048 4.788 4.740 -0.000 0.000 0.198 462 N C -0.418 175.106 175.510 0.023 0.000 1.156 462 N CA -0.124 52.940 53.050 0.024 0.000 0.839 462 N CB 0.098 38.587 38.487 0.004 0.000 0.989 462 N HN 0.182 nan 8.380 nan 0.000 0.468 463 K N 0.026 120.459 120.400 0.056 0.000 2.972 463 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 463 K C -0.075 176.585 176.600 0.099 0.000 1.128 463 K CA -0.623 55.685 56.287 0.037 0.000 1.024 463 K CB -0.484 32.029 32.500 0.021 0.000 0.754 463 K HN 0.216 nan 8.250 nan 0.000 0.454 464 W N 1.579 122.845 121.300 -0.056 0.000 2.277 464 W HA -0.241 4.419 4.660 -0.000 0.000 0.327 464 W C 0.698 177.210 176.519 -0.012 0.000 1.284 464 W CA 1.804 59.138 57.345 -0.019 0.000 1.277 464 W CB -0.251 29.214 29.460 0.008 0.000 1.141 464 W HN 0.168 nan 8.180 nan 0.000 0.482 465 L N 1.090 122.141 121.223 -0.286 0.000 2.653 465 L HA 0.062 4.402 4.340 -0.000 0.000 0.231 465 L C 1.487 178.263 176.870 -0.156 0.000 1.153 465 L CA 0.006 54.579 54.840 -0.445 0.000 0.933 465 L CB -0.888 40.761 42.059 -0.683 0.000 1.175 465 L HN -0.041 nan 8.230 nan 0.000 0.473 466 N N 1.244 119.901 118.700 -0.072 0.000 2.272 466 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 466 N C 0.739 176.250 175.510 0.001 0.000 1.014 466 N CA 1.284 54.324 53.050 -0.018 0.000 0.870 466 N CB -0.131 38.353 38.487 -0.004 0.000 0.975 466 N HN 0.416 nan 8.380 nan 0.000 0.433 467 N N -0.899 117.796 118.700 -0.009 0.000 2.328 467 N HA 0.284 5.024 4.740 -0.000 0.000 0.247 467 N C 0.453 175.966 175.510 0.005 0.000 1.165 467 N CA -0.166 52.888 53.050 0.006 0.000 0.873 467 N CB 0.748 39.243 38.487 0.013 0.000 1.125 467 N HN 0.117 nan 8.380 nan 0.000 0.513 468 A N 0.085 122.913 122.820 0.013 0.000 2.119 468 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 468 A C 1.964 179.595 177.584 0.079 0.000 1.153 468 A CA 1.031 53.099 52.037 0.051 0.000 0.692 468 A CB -0.225 18.866 19.000 0.151 0.000 0.799 468 A HN 0.367 nan 8.150 nan 0.000 0.458 469 G N -0.897 107.941 108.800 0.063 0.000 3.371 469 G HA2 0.344 4.304 3.960 -0.000 0.000 0.248 469 G HA3 0.344 4.304 3.960 -0.000 0.000 0.248 469 G C 0.264 175.172 174.900 0.014 0.000 1.161 469 G CA 0.087 45.209 45.100 0.037 0.000 0.796 469 G HN 0.435 nan 8.290 nan 0.000 0.539 470 K N 0.295 120.701 120.400 0.009 0.000 2.469 470 K HA 0.400 4.719 4.320 -0.000 0.000 0.254 470 K C -0.287 176.307 176.600 -0.010 0.000 0.939 470 K CA -0.570 55.716 56.287 -0.001 0.000 0.812 470 K CB 1.735 34.237 32.500 0.004 0.000 1.301 470 K HN -0.048 nan 8.250 nan 0.000 0.433 471 D N 0.886 121.276 120.400 -0.017 0.000 3.771 471 D HA -0.311 4.329 4.640 -0.000 0.000 0.145 471 D C 0.763 177.035 176.300 -0.046 0.000 0.892 471 D CA 1.970 55.956 54.000 -0.023 0.000 1.080 471 D CB -0.551 40.245 40.800 -0.007 0.000 0.498 471 D HN 0.569 nan 8.370 nan 0.000 0.499 472 L N 1.349 122.555 121.223 -0.030 0.000 2.667 472 L HA 0.429 4.769 4.340 -0.000 0.000 0.232 472 L C 1.477 178.335 176.870 -0.021 0.000 1.138 472 L CA 0.522 55.339 54.840 -0.039 0.000 0.921 472 L CB -0.160 41.909 42.059 0.016 0.000 1.180 472 L HN 0.715 nan 8.230 nan 0.000 0.487 473 G N -0.068 108.724 108.800 -0.014 0.000 2.632 473 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 473 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 473 G C -0.387 174.521 174.900 0.014 0.000 1.341 473 G CA -0.487 44.611 45.100 -0.003 0.000 0.880 473 G HN 0.126 nan 8.290 nan 0.000 0.566 474 S N 3.172 118.868 115.700 -0.008 0.000 2.525 474 S HA 0.683 5.153 4.470 -0.000 0.000 0.278 474 S C -1.698 173.010 174.600 0.179 0.000 1.234 474 S CA -0.306 57.919 58.200 0.042 0.000 1.058 474 S CB 1.936 65.009 63.200 -0.212 0.000 0.983 474 S HN 0.770 nan 8.310 nan 0.000 0.495 475 P HA 0.224 nan 4.420 nan 0.000 0.276 475 P C -0.731 176.787 177.300 0.364 0.000 1.261 475 P CA -0.529 62.712 63.100 0.235 0.000 0.800 475 P CB 0.531 32.327 31.700 0.160 0.000 1.066 476 V N 2.927 122.980 119.914 0.230 0.000 2.479 476 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 476 V C -1.879 174.273 176.094 0.096 0.000 1.031 476 V CA -1.134 61.312 62.300 0.243 0.000 1.038 476 V CB -0.088 31.847 31.823 0.187 0.000 0.981 476 V HN 0.562 nan 8.190 nan 0.000 0.478 477 P HA 0.063 nan 4.420 nan 0.000 0.265 477 P C 0.164 177.400 177.300 -0.107 0.000 1.193 477 P CA -0.144 62.824 63.100 -0.221 0.000 0.765 477 P CB 0.509 31.893 31.700 -0.525 0.000 0.823 478 D N 3.322 123.676 120.400 -0.077 0.000 2.123 478 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 478 D C 1.420 177.688 176.300 -0.053 0.000 0.992 478 D CA 1.594 55.570 54.000 -0.040 0.000 0.833 478 D CB -0.599 40.184 40.800 -0.029 0.000 0.954 478 D HN 0.318 nan 8.370 nan 0.000 0.455 479 R N -0.179 120.265 120.500 -0.092 0.000 2.105 479 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 479 R C 2.109 178.351 176.300 -0.098 0.000 1.135 479 R CA 0.936 56.980 56.100 -0.093 0.000 0.967 479 R CB -0.246 29.983 30.300 -0.119 0.000 0.861 479 R HN 0.274 nan 8.270 nan 0.000 0.442 480 I N 0.499 120.987 120.570 -0.136 0.000 2.286 480 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 480 I C 2.533 178.638 176.117 -0.021 0.000 1.104 480 I CA 1.010 62.227 61.300 -0.137 0.000 1.397 480 I CB -1.446 36.406 38.000 -0.247 0.000 1.072 480 I HN 0.096 nan 8.210 nan 0.000 0.417 481 A N 1.285 124.118 122.820 0.022 0.000 1.908 481 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 481 A C 2.115 179.740 177.584 0.067 0.000 1.181 481 A CA 2.162 54.248 52.037 0.082 0.000 0.627 481 A CB -1.197 17.845 19.000 0.071 0.000 0.818 481 A HN 0.556 nan 8.150 nan 0.000 0.445 482 N N -0.818 117.898 118.700 0.026 0.000 2.166 482 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 482 N C 1.562 177.088 175.510 0.028 0.000 1.019 482 N CA 1.396 54.459 53.050 0.021 0.000 0.856 482 N CB -0.117 38.369 38.487 -0.002 0.000 0.993 482 N HN 0.301 nan 8.380 nan 0.000 0.426 483 K N 0.707 121.118 120.400 0.018 0.000 2.217 483 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 483 K C 1.529 178.172 176.600 0.072 0.000 1.051 483 K CA 0.591 56.890 56.287 0.021 0.000 0.952 483 K CB 0.179 32.670 32.500 -0.016 0.000 0.736 483 K HN 0.177 nan 8.250 nan 0.000 0.453 484 L N -0.435 120.863 121.223 0.125 0.000 2.556 484 L HA 0.189 4.529 4.340 -0.000 0.000 0.226 484 L C 0.812 177.840 176.870 0.263 0.000 1.089 484 L CA -0.331 54.661 54.840 0.253 0.000 0.864 484 L CB 0.077 42.333 42.059 0.328 0.000 1.067 484 L HN 0.036 nan 8.230 nan 0.000 0.477 485 R N 1.711 122.313 120.500 0.171 0.000 2.537 485 R HA -0.121 4.219 4.340 -0.000 0.000 0.281 485 R C -0.099 176.262 176.300 0.101 0.000 0.988 485 R CA 0.713 56.895 56.100 0.136 0.000 1.077 485 R CB 0.132 30.483 30.300 0.086 0.000 0.932 485 R HN 0.218 nan 8.270 nan 0.000 0.409 486 D N 1.205 121.660 120.400 0.092 0.000 3.076 486 D HA -0.172 4.468 4.640 -0.000 0.000 0.218 486 D C -0.820 175.482 176.300 0.002 0.000 1.156 486 D CA 1.268 55.292 54.000 0.041 0.000 0.921 486 D CB -0.512 40.300 40.800 0.020 0.000 1.113 486 D HN 0.593 nan 8.370 nan 0.000 0.418 487 K N 0.496 120.911 120.400 0.025 0.000 2.098 487 K HA 0.337 4.657 4.320 -0.000 0.000 0.258 487 K C 0.557 176.949 176.600 -0.346 0.000 0.973 487 K CA -0.602 55.585 56.287 -0.167 0.000 0.898 487 K CB 1.522 33.907 32.500 -0.192 0.000 1.057 487 K HN -0.098 nan 8.250 nan 0.000 0.447 488 E N 1.689 121.570 120.200 -0.532 0.000 2.216 488 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 488 E C -0.974 175.142 176.600 -0.807 0.000 0.997 488 E CA -0.258 55.853 56.400 -0.481 0.000 0.817 488 E CB 0.869 30.406 29.700 -0.271 0.000 1.096 488 E HN 0.304 nan 8.360 nan 0.000 0.393 489 F N 0.904 120.758 119.950 -0.160 0.000 2.561 489 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 489 F C 1.373 177.156 175.800 -0.029 0.000 1.126 489 F CA -0.746 57.218 58.000 -0.059 0.000 0.918 489 F CB 1.596 40.615 39.000 0.032 0.000 1.199 489 F HN 0.229 nan 8.300 nan 0.000 0.444 490 K N 0.723 121.245 120.400 0.205 0.000 2.280 490 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 490 K C 0.246 176.997 176.600 0.251 0.000 1.047 490 K CA 1.143 57.532 56.287 0.169 0.000 0.942 490 K CB 0.066 32.642 32.500 0.128 0.000 0.739 490 K HN 0.692 nan 8.250 nan 0.000 0.457 491 S N -2.231 113.690 115.700 0.367 0.000 2.611 491 S HA 0.159 4.629 4.470 -0.000 0.000 0.268 491 S C 0.104 175.032 174.600 0.546 0.000 1.156 491 S CA -0.989 57.463 58.200 0.420 0.000 0.817 491 S CB 0.290 63.647 63.200 0.263 0.000 1.122 491 S HN 0.029 nan 8.310 nan 0.000 0.466 492 F N 1.661 121.768 119.950 0.261 0.000 2.186 492 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 492 F C 1.875 177.818 175.800 0.239 0.000 1.090 492 F CA 2.100 60.195 58.000 0.158 0.000 1.307 492 F CB -0.539 38.420 39.000 -0.068 0.000 1.019 492 F HN 0.868 nan 8.300 nan 0.000 0.489 493 D N -0.014 120.451 120.400 0.108 0.000 2.149 493 D HA -0.258 4.382 4.640 -0.000 0.000 0.198 493 D C 1.862 178.167 176.300 0.009 0.000 0.990 493 D CA 1.687 55.697 54.000 0.016 0.000 0.839 493 D CB -0.360 40.505 40.800 0.108 0.000 0.948 493 D HN 0.390 nan 8.370 nan 0.000 0.460 494 D N -1.472 119.000 120.400 0.120 0.000 2.178 494 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 494 D C 1.730 178.076 176.300 0.076 0.000 0.974 494 D CA 0.631 54.733 54.000 0.170 0.000 0.841 494 D CB -0.342 40.637 40.800 0.298 0.000 0.953 494 D HN 0.315 nan 8.370 nan 0.000 0.478 495 F N 1.032 120.829 119.950 -0.254 0.000 2.128 495 F HA 0.043 4.570 4.527 -0.000 0.000 0.295 495 F C 2.348 177.845 175.800 -0.505 0.000 1.100 495 F CA 1.267 58.830 58.000 -0.729 0.000 1.260 495 F CB -0.318 38.332 39.000 -0.584 0.000 1.009 495 F HN -0.189 nan 8.300 nan 0.000 0.476 496 R N 0.885 121.066 120.500 -0.532 0.000 2.091 496 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 496 R C 2.181 178.407 176.300 -0.123 0.000 1.136 496 R CA 2.007 57.850 56.100 -0.428 0.000 0.959 496 R CB -0.264 29.863 30.300 -0.287 0.000 0.856 496 R HN 0.303 nan 8.270 nan 0.000 0.437 497 K N 0.186 120.559 120.400 -0.045 0.000 2.026 497 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 497 K C 2.231 178.839 176.600 0.013 0.000 1.048 497 K CA 1.025 57.350 56.287 0.064 0.000 0.929 497 K CB -0.139 32.399 32.500 0.063 0.000 0.713 497 K HN -0.002 nan 8.250 nan 0.000 0.439 498 K N 0.901 121.255 120.400 -0.077 0.000 2.097 498 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 498 K C 1.973 178.460 176.600 -0.189 0.000 1.050 498 K CA 1.033 57.285 56.287 -0.059 0.000 0.938 498 K CB -0.340 32.222 32.500 0.104 0.000 0.718 498 K HN 0.070 nan 8.250 nan 0.000 0.442 499 F N -0.036 119.552 119.950 -0.603 0.000 2.046 499 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 499 F C 1.965 177.494 175.800 -0.451 0.000 1.123 499 F CA 1.970 59.540 58.000 -0.717 0.000 1.199 499 F CB -0.774 37.569 39.000 -1.096 0.000 0.972 499 F HN 0.063 nan 8.300 nan 0.000 0.474 500 W N 0.763 121.960 121.300 -0.171 0.000 2.374 500 W HA -0.123 4.537 4.660 -0.000 0.000 0.288 500 W C 2.469 178.838 176.519 -0.249 0.000 1.218 500 W CA 1.159 58.361 57.345 -0.239 0.000 1.245 500 W CB -0.454 28.971 29.460 -0.057 0.000 1.126 500 W HN 0.112 nan 8.180 nan 0.000 0.545 501 E N 0.201 120.410 120.200 0.016 0.000 2.077 501 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 501 E C 2.078 178.625 176.600 -0.089 0.000 0.989 501 E CA 1.240 57.628 56.400 -0.020 0.000 0.800 501 E CB -0.083 29.613 29.700 -0.006 0.000 0.746 501 E HN 0.147 nan 8.360 nan 0.000 0.452 502 E N 0.163 120.259 120.200 -0.174 0.000 2.110 502 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 502 E C 2.254 178.713 176.600 -0.236 0.000 0.988 502 E CA 0.616 56.898 56.400 -0.198 0.000 0.804 502 E CB -0.186 29.367 29.700 -0.244 0.000 0.745 502 E HN 0.140 nan 8.360 nan 0.000 0.458 503 V N 1.929 121.644 119.914 -0.332 0.000 2.287 503 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 503 V C 2.550 178.585 176.094 -0.098 0.000 1.053 503 V CA 2.086 64.230 62.300 -0.261 0.000 1.027 503 V CB -0.873 30.831 31.823 -0.198 0.000 0.646 503 V HN 0.338 nan 8.190 nan 0.000 0.447 504 S N -0.446 115.215 115.700 -0.065 0.000 2.469 504 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 504 S C 1.768 176.353 174.600 -0.026 0.000 0.998 504 S CA 1.266 59.448 58.200 -0.030 0.000 0.957 504 S CB -0.371 62.813 63.200 -0.027 0.000 0.764 504 S HN 0.660 nan 8.310 nan 0.000 0.514 505 K N 0.658 121.027 120.400 -0.052 0.000 2.356 505 K HA 0.145 4.465 4.320 -0.000 0.000 0.195 505 K C 0.095 176.667 176.600 -0.048 0.000 1.037 505 K CA 0.150 56.411 56.287 -0.044 0.000 1.014 505 K CB 0.096 32.567 32.500 -0.049 0.000 0.815 505 K HN 0.332 nan 8.250 nan 0.000 0.507 506 D N 1.691 122.050 120.400 -0.067 0.000 2.352 506 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 506 D C -2.018 174.263 176.300 -0.033 0.000 1.224 506 D CA -2.175 51.782 54.000 -0.071 0.000 0.879 506 D CB 1.540 42.263 40.800 -0.128 0.000 1.057 506 D HN -0.123 nan 8.370 nan 0.000 0.491 507 P HA -0.171 nan 4.420 nan 0.000 0.216 507 P C 0.958 178.261 177.300 0.005 0.000 1.154 507 P CA 1.027 64.125 63.100 -0.003 0.000 0.865 507 P CB 0.411 32.105 31.700 -0.010 0.000 0.789 508 E N -1.166 119.025 120.200 -0.015 0.000 2.274 508 E HA -0.032 4.317 4.350 -0.000 0.000 0.194 508 E C 1.987 178.591 176.600 0.007 0.000 0.996 508 E CA 0.737 57.129 56.400 -0.012 0.000 0.840 508 E CB -0.445 29.234 29.700 -0.035 0.000 0.772 508 E HN 0.346 nan 8.360 nan 0.000 0.491 509 L N 0.301 121.533 121.223 0.015 0.000 2.200 509 L HA -0.035 4.305 4.340 -0.000 0.000 0.200 509 L C 2.481 179.517 176.870 0.276 0.000 1.072 509 L CA 0.919 55.824 54.840 0.108 0.000 0.787 509 L CB -0.481 41.575 42.059 -0.005 0.000 0.957 509 L HN 0.064 nan 8.230 nan 0.000 0.459 510 S N 0.290 116.112 115.700 0.204 0.000 2.400 510 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 510 S C 1.830 176.571 174.600 0.234 0.000 1.025 510 S CA 1.165 59.519 58.200 0.256 0.000 0.993 510 S CB -0.427 62.843 63.200 0.117 0.000 0.808 510 S HN 0.339 nan 8.310 nan 0.000 0.478 511 K N 1.002 121.477 120.400 0.126 0.000 2.442 511 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 511 K C 2.036 178.657 176.600 0.034 0.000 1.042 511 K CA 1.021 57.351 56.287 0.071 0.000 0.958 511 K CB -0.153 32.369 32.500 0.036 0.000 0.766 511 K HN 0.602 nan 8.250 nan 0.000 0.474 512 Q N -0.470 119.336 119.800 0.009 0.000 2.403 512 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 512 Q C -0.533 175.163 176.000 -0.507 0.000 0.932 512 Q CA 0.256 55.923 55.803 -0.227 0.000 0.945 512 Q CB 0.305 28.869 28.738 -0.291 0.000 1.045 512 Q HN 0.098 nan 8.270 nan 0.000 0.511 513 F N -0.132 119.855 119.950 0.062 0.000 2.561 513 F HA 0.266 4.793 4.527 -0.000 0.000 0.321 513 F C 0.636 176.457 175.800 0.035 0.000 1.065 513 F CA -1.270 56.761 58.000 0.051 0.000 0.934 513 F CB 1.365 40.399 39.000 0.057 0.000 1.215 513 F HN -0.186 nan 8.300 nan 0.000 0.471 514 S N 1.183 117.014 115.700 0.219 0.000 2.608 514 S HA 0.309 4.779 4.470 -0.000 0.000 0.261 514 S C 1.138 175.807 174.600 0.114 0.000 1.314 514 S CA -0.612 57.662 58.200 0.124 0.000 0.992 514 S CB 0.893 64.150 63.200 0.095 0.000 0.935 514 S HN 0.729 nan 8.310 nan 0.000 0.564 515 R N 1.035 121.578 120.500 0.070 0.000 2.091 515 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 515 R C 2.027 178.351 176.300 0.039 0.000 1.136 515 R CA 1.998 58.128 56.100 0.051 0.000 0.959 515 R CB -0.766 29.554 30.300 0.034 0.000 0.856 515 R HN 0.705 nan 8.270 nan 0.000 0.437 516 N N 0.297 119.019 118.700 0.036 0.000 2.188 516 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 516 N C 1.428 176.944 175.510 0.010 0.000 1.018 516 N CA 0.961 54.022 53.050 0.019 0.000 0.858 516 N CB -0.105 38.392 38.487 0.016 0.000 0.989 516 N HN 0.147 nan 8.380 nan 0.000 0.426 517 N N 0.375 119.097 118.700 0.037 0.000 2.270 517 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 517 N C 1.031 176.507 175.510 -0.057 0.000 1.016 517 N CA 0.694 53.745 53.050 0.003 0.000 0.870 517 N CB -0.274 38.279 38.487 0.109 0.000 0.979 517 N HN 0.320 nan 8.380 nan 0.000 0.431 518 N N 0.548 119.254 118.700 0.010 0.000 2.188 518 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 518 N C 0.890 176.380 175.510 -0.034 0.000 1.018 518 N CA 0.950 53.993 53.050 -0.012 0.000 0.858 518 N CB 0.063 38.578 38.487 0.046 0.000 0.989 518 N HN 0.147 nan 8.380 nan 0.000 0.426 519 D N 0.346 120.734 120.400 -0.020 0.000 2.144 519 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 519 D C 1.870 178.145 176.300 -0.042 0.000 0.984 519 D CA 0.892 54.879 54.000 -0.022 0.000 0.834 519 D CB -0.034 40.758 40.800 -0.012 0.000 0.955 519 D HN 0.272 nan 8.370 nan 0.000 0.465 520 R N -0.130 120.329 120.500 -0.068 0.000 2.070 520 R HA -0.000 4.340 4.340 -0.000 0.000 0.233 520 R C 2.512 178.745 176.300 -0.112 0.000 1.137 520 R CA 1.024 57.066 56.100 -0.097 0.000 0.945 520 R CB -0.259 29.957 30.300 -0.141 0.000 0.845 520 R HN 0.219 nan 8.270 nan 0.000 0.430 521 M N 0.396 119.908 119.600 -0.147 0.000 2.213 521 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 521 M C 2.186 178.479 176.300 -0.012 0.000 1.062 521 M CA 1.354 56.599 55.300 -0.093 0.000 1.105 521 M CB -0.143 32.382 32.600 -0.125 0.000 1.385 521 M HN -0.113 nan 8.290 nan 0.000 0.417 522 K N 0.855 121.239 120.400 -0.027 0.000 2.209 522 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 522 K C 1.288 177.889 176.600 0.001 0.000 1.048 522 K CA 1.206 57.487 56.287 -0.010 0.000 0.940 522 K CB -0.297 32.196 32.500 -0.012 0.000 0.729 522 K HN 0.387 nan 8.250 nan 0.000 0.451 523 V N -3.295 116.618 119.914 -0.003 0.000 3.342 523 V HA 0.432 4.552 4.120 -0.000 0.000 0.322 523 V C 0.867 176.976 176.094 0.024 0.000 1.370 523 V CA 0.255 62.559 62.300 0.008 0.000 1.170 523 V CB -0.381 31.441 31.823 -0.001 0.000 1.101 523 V HN 0.309 nan 8.190 nan 0.000 0.442 524 G N 0.356 109.184 108.800 0.046 0.000 2.143 524 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 524 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 524 G C 0.091 175.053 174.900 0.103 0.000 0.981 524 G CA 0.437 45.598 45.100 0.102 0.000 0.665 524 G HN 0.626 nan 8.290 nan 0.000 0.528 525 K N 0.411 120.805 120.400 -0.010 0.000 2.138 525 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 525 K C 0.702 177.056 176.600 -0.409 0.000 0.965 525 K CA -0.059 56.163 56.287 -0.109 0.000 0.868 525 K CB 1.700 34.142 32.500 -0.096 0.000 1.083 525 K HN 0.454 nan 8.250 nan 0.000 0.443 526 A N 4.206 126.674 122.820 -0.586 0.000 2.445 526 A HA 0.253 4.573 4.320 -0.000 0.000 0.242 526 A C -2.087 175.059 177.584 -0.731 0.000 1.075 526 A CA -1.008 50.289 52.037 -1.234 0.000 0.777 526 A CB -0.381 18.258 19.000 -0.602 0.000 1.013 526 A HN 0.427 nan 8.150 nan 0.000 0.493 527 P HA 0.130 nan 4.420 nan 0.000 0.272 527 P C -0.682 176.579 177.300 -0.064 0.000 1.230 527 P CA -0.300 62.602 63.100 -0.330 0.000 0.788 527 P CB 0.522 32.018 31.700 -0.341 0.000 0.949 528 K N 1.057 121.438 120.400 -0.033 0.000 2.270 528 K HA 0.203 4.523 4.320 -0.000 0.000 0.276 528 K C 0.949 177.517 176.600 -0.053 0.000 1.023 528 K CA 0.144 56.395 56.287 -0.060 0.000 0.955 528 K CB 0.354 32.829 32.500 -0.040 0.000 0.975 528 K HN 0.558 nan 8.250 nan 0.000 0.471 529 T N -0.090 114.290 114.554 -0.290 0.000 2.810 529 T HA 0.338 4.688 4.350 -0.000 0.000 0.277 529 T C 0.602 175.207 174.700 -0.158 0.000 0.973 529 T CA -0.735 61.096 62.100 -0.448 0.000 0.949 529 T CB 0.924 69.339 68.868 -0.755 0.000 1.075 529 T HN 0.414 nan 8.240 nan 0.000 0.537 530 R N 0.032 120.470 120.500 -0.102 0.000 2.641 530 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 530 R C 1.747 178.006 176.300 -0.069 0.000 1.074 530 R CA -0.096 55.978 56.100 -0.043 0.000 1.133 530 R CB 0.062 30.355 30.300 -0.012 0.000 1.029 530 R HN 0.772 nan 8.270 nan 0.000 0.488 531 T N 1.701 116.229 114.554 -0.044 0.000 2.699 531 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 531 T C 1.667 176.339 174.700 -0.046 0.000 1.036 531 T CA 1.953 64.026 62.100 -0.044 0.000 1.147 531 T CB -0.140 68.712 68.868 -0.027 0.000 0.862 531 T HN 0.675 nan 8.240 nan 0.000 0.446 532 Q N 0.610 120.387 119.800 -0.037 0.000 2.439 532 Q HA -0.117 4.223 4.340 -0.000 0.000 0.211 532 Q C 0.682 176.657 176.000 -0.043 0.000 0.978 532 Q CA 1.239 57.023 55.803 -0.032 0.000 0.897 532 Q CB -0.057 28.669 28.738 -0.021 0.000 0.956 532 Q HN 0.431 nan 8.270 nan 0.000 0.483 533 D N 1.235 121.594 120.400 -0.069 0.000 2.398 533 D HA 0.096 4.736 4.640 -0.000 0.000 0.210 533 D C 0.808 177.043 176.300 -0.109 0.000 1.094 533 D CA 0.154 54.101 54.000 -0.089 0.000 0.839 533 D CB 0.909 41.633 40.800 -0.126 0.000 0.963 533 D HN 0.251 nan 8.370 nan 0.000 0.506 534 V N -1.082 118.774 119.914 -0.096 0.000 3.385 534 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 534 V C 0.280 176.343 176.094 -0.053 0.000 1.082 534 V CA -0.443 61.804 62.300 -0.088 0.000 1.085 534 V CB 1.677 33.454 31.823 -0.076 0.000 1.152 534 V HN -0.051 nan 8.190 nan 0.000 0.465 535 S N 1.048 116.723 115.700 -0.041 0.000 2.511 535 S HA 0.615 5.085 4.470 -0.000 0.000 0.233 535 S C 0.142 174.729 174.600 -0.021 0.000 1.104 535 S CA 0.682 58.867 58.200 -0.025 0.000 1.129 535 S CB -0.057 63.134 63.200 -0.015 0.000 1.159 535 S HN 2.674 nan 8.310 nan 0.000 0.451 536 G N 4.961 113.749 108.800 -0.021 0.000 2.556 536 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.283 536 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.283 536 G C 0.458 175.347 174.900 -0.019 0.000 1.177 536 G CA 0.525 45.614 45.100 -0.017 0.000 0.978 536 G HN 0.694 nan 8.290 nan 0.000 0.554 537 K N 0.871 121.263 120.400 -0.014 0.000 2.525 537 K HA 0.093 4.413 4.320 -0.000 0.000 0.192 537 K C 1.065 177.657 176.600 -0.014 0.000 1.029 537 K CA 0.356 56.635 56.287 -0.013 0.000 1.029 537 K CB 0.134 32.629 32.500 -0.008 0.000 0.814 537 K HN 0.304 nan 8.250 nan 0.000 0.503 538 R N 1.517 122.008 120.500 -0.015 0.000 2.235 538 R HA 0.047 4.386 4.340 -0.000 0.000 0.338 538 R C 0.484 176.758 176.300 -0.042 0.000 1.087 538 R CA 0.056 56.148 56.100 -0.013 0.000 0.948 538 R CB 0.481 30.784 30.300 0.005 0.000 1.099 538 R HN 0.102 nan 8.270 nan 0.000 0.483 539 T N -2.469 112.051 114.554 -0.057 0.000 3.200 539 T HA 0.136 4.486 4.350 -0.000 0.000 0.284 539 T C 0.242 174.857 174.700 -0.143 0.000 1.009 539 T CA -0.467 61.577 62.100 -0.094 0.000 0.907 539 T CB 0.261 69.087 68.868 -0.070 0.000 1.120 539 T HN 0.355 nan 8.240 nan 0.000 0.534 540 S N 0.285 115.904 115.700 -0.135 0.000 2.569 540 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 540 S C -0.646 173.873 174.600 -0.135 0.000 1.111 540 S CA -0.991 57.110 58.200 -0.165 0.000 0.887 540 S CB 0.720 63.858 63.200 -0.103 0.000 1.095 540 S HN 0.123 nan 8.310 nan 0.000 0.476 541 F N 1.727 121.648 119.950 -0.048 0.000 2.629 541 F HA 0.224 4.751 4.527 -0.000 0.000 0.369 541 F C 1.329 177.221 175.800 0.154 0.000 1.125 541 F CA 0.696 58.726 58.000 0.051 0.000 1.330 541 F CB 0.257 39.302 39.000 0.076 0.000 1.071 541 F HN 0.632 nan 8.300 nan 0.000 0.595 542 E N 2.142 122.555 120.200 0.355 0.000 2.299 542 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 542 E C -1.198 175.543 176.600 0.236 0.000 0.911 542 E CA -1.010 55.578 56.400 0.314 0.000 0.789 542 E CB 2.056 31.955 29.700 0.332 0.000 1.246 542 E HN 0.370 nan 8.360 nan 0.000 0.427 543 L N 2.032 123.403 121.223 0.247 0.000 2.282 543 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 543 L C -0.490 176.424 176.870 0.073 0.000 1.033 543 L CA -0.668 54.252 54.840 0.134 0.000 0.807 543 L CB 0.702 42.895 42.059 0.222 0.000 1.209 543 L HN 0.507 nan 8.230 nan 0.000 0.423 544 H N 1.753 120.706 119.070 -0.194 0.000 2.459 544 H HA 0.399 4.955 4.556 -0.000 0.000 0.332 544 H C -1.051 174.167 175.328 -0.183 0.000 1.094 544 H CA -0.493 55.458 56.048 -0.162 0.000 1.224 544 H CB 0.847 30.432 29.762 -0.295 0.000 1.449 544 H HN 0.461 nan 8.280 nan 0.000 0.484 545 H N 2.631 121.290 119.070 -0.685 0.000 2.489 545 H HA 0.280 4.835 4.556 -0.000 0.000 0.322 545 H C -0.112 174.779 175.328 -0.728 0.000 1.091 545 H CA -0.462 55.236 56.048 -0.582 0.000 1.291 545 H CB 1.224 30.717 29.762 -0.449 0.000 1.436 545 H HN 0.651 nan 8.280 nan 0.000 0.480 556 Y N 0.697 120.922 120.300 -0.125 0.000 2.681 556 Y HA 0.500 5.050 4.550 -0.000 0.000 0.267 556 Y C 0.574 176.327 175.900 -0.246 0.000 1.166 556 Y CA -0.562 57.361 58.100 -0.296 0.000 1.209 556 Y CB 0.544 38.897 38.460 -0.177 0.000 1.161 556 Y HN 0.170 nan 8.280 nan 0.000 0.534 557 D N 1.033 121.394 120.400 -0.065 0.000 2.402 557 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 557 D C 1.008 177.262 176.300 -0.076 0.000 1.226 557 D CA 0.177 54.155 54.000 -0.038 0.000 0.918 557 D CB 0.541 41.326 40.800 -0.025 0.000 1.043 557 D HN 0.320 nan 8.370 nan 0.000 0.506 558 M N 1.442 121.023 119.600 -0.032 0.000 2.435 558 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 558 M C 0.696 177.000 176.300 0.006 0.000 1.065 558 M CA 0.922 56.229 55.300 0.011 0.000 1.076 558 M CB 0.166 32.840 32.600 0.124 0.000 1.403 558 M HN 0.252 nan 8.290 nan 0.000 0.454 559 D N 0.027 120.427 120.400 -0.001 0.000 2.349 559 D HA 0.116 4.756 4.640 -0.000 0.000 0.215 559 D C 1.257 177.546 176.300 -0.019 0.000 1.016 559 D CA 0.533 54.535 54.000 0.003 0.000 0.870 559 D CB 0.404 41.211 40.800 0.011 0.000 0.917 559 D HN 0.336 nan 8.370 nan 0.000 0.524 560 A N 0.185 122.972 122.820 -0.055 0.000 2.503 560 A HA 0.292 4.612 4.320 -0.000 0.000 0.263 560 A C 0.631 178.115 177.584 -0.165 0.000 1.258 560 A CA -0.210 51.778 52.037 -0.082 0.000 0.936 560 A CB 0.324 19.281 19.000 -0.072 0.000 1.070 560 A HN 0.026 nan 8.150 nan 0.000 0.522 561 I N 1.270 121.737 120.570 -0.170 0.000 2.433 561 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 561 I C -0.049 175.999 176.117 -0.115 0.000 1.001 561 I CA -0.463 60.686 61.300 -0.252 0.000 1.119 561 I CB 2.278 40.104 38.000 -0.290 0.000 1.289 561 I HN 0.252 nan 8.210 nan 0.000 0.438 562 S N 4.511 120.157 115.700 -0.089 0.000 2.627 562 S HA 0.708 5.178 4.470 -0.000 0.000 0.283 562 S C -0.941 173.651 174.600 -0.012 0.000 1.127 562 S CA -0.829 57.369 58.200 -0.003 0.000 0.863 562 S CB 2.028 65.254 63.200 0.044 0.000 1.121 562 S HN 0.222 nan 8.310 nan 0.000 0.479 563 V N 2.078 122.003 119.914 0.018 0.000 2.383 563 V HA 0.686 4.806 4.120 -0.000 0.000 0.275 563 V C 0.064 176.189 176.094 0.051 0.000 1.036 563 V CA -0.403 61.921 62.300 0.039 0.000 0.889 563 V CB 0.591 32.393 31.823 -0.036 0.000 0.985 563 V HN 0.996 nan 8.190 nan 0.000 0.459 564 V N 1.596 121.573 119.914 0.105 0.000 3.040 564 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 564 V C 0.114 176.332 176.094 0.205 0.000 1.115 564 V CA -0.622 61.736 62.300 0.098 0.000 0.998 564 V CB 1.896 33.673 31.823 -0.077 0.000 1.042 564 V HN 0.838 nan 8.190 nan 0.000 0.433 565 T N -0.234 114.403 114.554 0.139 0.000 2.868 565 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 565 T C -1.321 173.397 174.700 0.031 0.000 1.028 565 T CA -0.983 61.102 62.100 -0.026 0.000 1.059 565 T CB 1.158 69.978 68.868 -0.080 0.000 0.991 565 T HN 0.673 nan 8.240 nan 0.000 0.531 566 P HA -0.099 nan 4.420 nan 0.000 0.217 566 P C 1.408 178.746 177.300 0.063 0.000 1.150 566 P CA 1.107 64.251 63.100 0.072 0.000 0.832 566 P CB 0.146 31.853 31.700 0.011 0.000 0.787 567 K N 0.186 120.593 120.400 0.011 0.000 2.002 567 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 567 K C 2.469 179.086 176.600 0.028 0.000 1.048 567 K CA 1.437 57.729 56.287 0.008 0.000 0.930 567 K CB -0.221 32.270 32.500 -0.014 0.000 0.714 567 K HN -0.215 nan 8.250 nan 0.000 0.438 568 R N 0.344 120.863 120.500 0.031 0.000 2.096 568 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 568 R C 2.059 178.392 176.300 0.055 0.000 1.127 568 R CA 1.986 58.102 56.100 0.025 0.000 0.968 568 R CB -0.829 29.478 30.300 0.011 0.000 0.861 568 R HN 0.518 nan 8.270 nan 0.000 0.440 569 H N -0.699 118.353 119.070 -0.030 0.000 2.353 569 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 569 H C 1.847 177.192 175.328 0.029 0.000 1.090 569 H CA 1.678 57.711 56.048 -0.025 0.000 1.327 569 H CB 0.069 29.873 29.762 0.069 0.000 1.383 569 H HN 0.208 nan 8.280 nan 0.000 0.508 570 I N 0.673 121.294 120.570 0.085 0.000 2.286 570 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 570 I C 1.838 177.974 176.117 0.031 0.000 1.115 570 I CA 1.127 62.441 61.300 0.023 0.000 1.392 570 I CB -0.178 37.826 38.000 0.007 0.000 1.065 570 I HN 0.307 nan 8.210 nan 0.000 0.418 571 D N 0.893 121.303 120.400 0.017 0.000 2.144 571 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 571 D C 2.260 178.545 176.300 -0.026 0.000 0.978 571 D CA 1.133 55.132 54.000 -0.002 0.000 0.833 571 D CB -0.098 40.697 40.800 -0.008 0.000 0.961 571 D HN 0.310 nan 8.370 nan 0.000 0.470 572 I N 0.557 121.085 120.570 -0.070 0.000 2.163 572 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 572 I C 2.062 178.073 176.117 -0.176 0.000 1.085 572 I CA 1.129 62.321 61.300 -0.179 0.000 1.347 572 I CB -0.238 37.534 38.000 -0.379 0.000 1.044 572 I HN 0.144 nan 8.210 nan 0.000 0.408 573 H N 0.961 120.024 119.070 -0.012 0.000 2.547 573 H HA 0.016 4.572 4.556 -0.000 0.000 0.272 573 H C 1.740 177.062 175.328 -0.010 0.000 0.989 573 H CA 0.690 56.738 56.048 0.001 0.000 1.214 573 H CB 0.012 29.755 29.762 -0.032 0.000 1.389 573 H HN 0.478 nan 8.280 nan 0.000 0.577 574 R N -0.095 120.450 120.500 0.075 0.000 2.359 574 R HA 0.201 4.541 4.340 -0.000 0.000 0.231 574 R C 0.492 176.806 176.300 0.023 0.000 0.913 574 R CA 0.481 56.605 56.100 0.042 0.000 1.075 574 R CB 0.212 30.526 30.300 0.023 0.000 1.087 574 R HN 0.077 nan 8.270 nan 0.000 0.515 575 G N 1.449 110.258 108.800 0.016 0.000 2.473 575 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.289 575 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.289 575 G C -0.657 174.240 174.900 -0.005 0.000 1.084 575 G CA 0.350 45.452 45.100 0.004 0.000 1.215 575 G HN 0.428 nan 8.290 nan 0.000 0.527 576 K N 0.000 120.390 120.400 -0.017 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 576 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543